#include <OptEData.hh>

Inheritance diagram for protocols::optimize_weights::ConstraintedOptimizationWeightFunc:

Public Member Functions
	ConstraintedOptimizationWeightFunc ()

	ConstraintedOptimizationWeightFunc (ScoreTypes const &score_list)

	~ConstraintedOptimizationWeightFunc () override

void	initialize_constraints_from_file (std::ifstream &infile)

Real	get_score (Multivec const &component_weights, Multivec const &vars, Multivec &dE_dvars, core::Size const num_energy_dofs, int const num_ref_dofs, int const num_total_dofs, EnergyMap const &fixed_terms, ScoreTypes const &score_list, ScoreTypes const &fixed_score_list) const override

void	print_score (std::ostream &ostr, Multivec const &component_weights, Multivec const &vars, Multivec &dE_dvars, core::Size const num_energy_dofs, int const num_ref_dofs, int const num_total_dofs, EnergyMap const &fixed_terms, ScoreTypes const &score_list, ScoreTypes const &fixed_score_list) const override

void	range (ScoreTypes const &free_score_list, ScoreTypes const &fixed_score_list, EnergyMap &lower_bound, EnergyMap &upper_bound) const override
	Return the upper and lower bound on the unweighted components at this position if they are larger (or smaller) than the unweighted values already in the two input EnergyMaps. More...

core::Size	size () const override

OptEPositionDataType	type () const override

void	write_to_file (std::ofstream &outfile) const override

void	read_from_file (std::ifstream &infile) override

void	write_to_binary_file (std::ofstream &outfile) const override

void	read_from_binary_file (std::ifstream &infile) override

core::Size	memory_use () const override

Public Member Functions inherited from protocols::optimize_weights::OptEPositionData
	OptEPositionData ()

	~OptEPositionData () override

void	tag (std::string const &tag_in)

std::string const &	tag () const

Private Attributes
ScoreTypes	free_terms_

EnergyMap	free_term_map_

utility::vector1< WeightRangeConstraint >	free_term_constraints_

Additional Inherited Members
Public Types inherited from protocols::optimize_weights::OptEPositionData
typedef core::Real	Real

typedef core::Size	Size

typedef core::optimization::Multivec	Multivec

typedef core::scoring::EnergyMap	EnergyMap

typedef core::scoring::ScoreTypes	ScoreTypes

Protected Member Functions inherited from protocols::optimize_weights::OptEPositionData
void	update_range (SingleStructureDataCOP structure, ScoreTypes const &free_score_list, ScoreTypes const &fixed_score_list, EnergyMap &lower_bound, EnergyMap &upper_bound) const
	Helper function for range(); updates lower/upper_bound as needed so that score_list scores from structure are included in the range. More...

Constructor & Destructor Documentation

◆ ConstraintedOptimizationWeightFunc() [1/2]

protocols::optimize_weights::ConstraintedOptimizationWeightFunc::ConstraintedOptimizationWeightFunc ( )

default

Referenced by memory_use().

◆ ConstraintedOptimizationWeightFunc() [2/2]

protocols::optimize_weights::ConstraintedOptimizationWeightFunc::ConstraintedOptimizationWeightFunc ( ScoreTypes const & score_list )

◆ ~ConstraintedOptimizationWeightFunc()

protocols::optimize_weights::ConstraintedOptimizationWeightFunc::~ConstraintedOptimizationWeightFunc ( )

overridedefault

Member Function Documentation

◆ get_score()

Real protocols::optimize_weights::ConstraintedOptimizationWeightFunc::get_score	(	optimization::Multivec const &	component_weights,
		optimization::Multivec const &	vars,
		optimization::Multivec &	dE_dvars,
		core::Size const	num_energy_dofs,
		int const	num_ref_dofs,
		int const	num_total_dofs,
		EnergyMap const &	fixed_terms,
		ScoreTypes const &	score_list,
		ScoreTypes const &	fixed_score_list
	)		const

overridevirtual

Parameters

num_energy_dofs Basically, turn over all the private data from OptEMultiFunc

Implements protocols::optimize_weights::OptEPositionData.

References protocols::optimize_weights::constrained_optimization_weight_func, free_term_constraints_, protocols::optimize_weights::WeightRangeConstraint::max_weight_, protocols::optimize_weights::WeightRangeConstraint::min_weight_, protocols::optimize_weights::WeightRangeConstraint::spring_constant_, and protocols::analysis::total.

◆ initialize_constraints_from_file()

void protocols::optimize_weights::ConstraintedOptimizationWeightFunc::initialize_constraints_from_file ( std::ifstream & infile )

Constraint input file format: ON <score_type> <min_val> <max_val> <spring_constant> OFF <score_type> Where score_type is a string; min_val, max_val, and spring_constant are reals

References free_term_constraints_, free_terms_, core::scoring::ScoreTypeManager::is_score_type(), core::scoring::n_score_types, and core::scoring::ScoreTypeManager::score_type_from_name().

◆ memory_use()

Size protocols::optimize_weights::ConstraintedOptimizationWeightFunc::memory_use ( ) const

overridevirtual

Implements protocols::optimize_weights::OptEPositionData.

References ConstraintedOptimizationWeightFunc(), and protocols::analysis::total.

◆ print_score()

void protocols::optimize_weights::ConstraintedOptimizationWeightFunc::print_score	(	std::ostream &	ostr,
		optimization::Multivec const &	component_weights,
		optimization::Multivec const &	vars,
		optimization::Multivec &	dE_dvars,
		core::Size const	num_energy_dofs,
		int const	num_ref_dofs,
		int const	num_total_dofs,
		EnergyMap const &	fixed_terms,
		ScoreTypes const &	score_list,
		ScoreTypes const &	fixed_score_list
	)		const

overridevirtual

Parameters

num_energy_dofs Basically, turn over all the private data from OptEMultiFunc

Implements protocols::optimize_weights::OptEPositionData.

References free_term_constraints_, protocols::optimize_weights::WeightRangeConstraint::max_weight_, protocols::optimize_weights::WeightRangeConstraint::min_weight_, protocols::optimize_weights::WeightRangeConstraint::spring_constant_, and protocols::analysis::total.

◆ range()

void protocols::optimize_weights::ConstraintedOptimizationWeightFunc::range	(	ScoreTypes const &	free_score_list,
		ScoreTypes const &	fixed_score_list,
		EnergyMap &	lower_bound,
		EnergyMap &	upper_bound
	)		const

overridevirtual

Return the upper and lower bound on the unweighted components at this position if they are larger (or smaller) than the unweighted values already in the two input EnergyMaps.

Implements protocols::optimize_weights::OptEPositionData.